AMBER Archive (2006)

Subject: Re: AMBER: Second derivative matrix

From: David A. Case (
Date: Tue Jun 27 2006 - 03:36:57 CDT

On Sat, Jun 24, 2006, wrote:

> If I well understand, the hessian matrix is never calculated in a full
> hessian matrix but only in fragments 6*6 matrix ?
> You say : "These items are later inserted into the "full" Hessian matrix."
> But where ?

The Hessian is stored in array "x", starting at position "mh" (i.e. x(mh)
is the first element of the complete hessian matrix. I believe this is stored
as the upper half-matrix, stored columnwise.


The AMBER Mail Reflector
To post, send mail to
To unsubscribe, send "unsubscribe amber" to